2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[4-(propan-2-yl)phenyl]benzamide

• ChemBase ID: 203812
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)Nc2ccc(cc2)C(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C30H28N4O3/c1-18(2)19-12-14-20(15-13-19)31-27(35)23-9-5-7-11-25(23)34-28(36)30(3)26-22(16-17-33(30)29(34)37)21-8-4-6-10-24(21)32-26/h4-15,18,32H,16-17H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: LJXWWFZAHDEFLD-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[4-(propan-2-yl)phenyl]benzamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164259722
• PubChem CID: 16400945

CALCULATED PROPERTIES

• Acid pKa: 11.734393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.419831
• LogD (pH = 7.4): 5.4198117
• Log P: 5.419831
• Molar Refractivity: 143.6862 cm^3
• Polarizability: 55.170475 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds